A dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements - a simple synthesis of functionalised allenes

Luis F. V. Pinto, Paulo M. C. Gloria, Mario J. S. Gomes, Henry S. Rzepa, Sundaresan Prabhakar and Ana M. Lobo

Web Table 1. B3LYP/6-31G(d) Calculations for the reactions shown in Scheme 5.
TS1 Z-5A (0.0)a
(Digital repository)b
TS1 E-5A (1.6/0.9)a
(Digital repository,bTS3c)
Z-5 7.0 [9.1]d
(Digital repository)
E-5 0.0 [0.0]d
(Digital repository)
[3,3] Sigmatropic rearrangement
TS2 Z-5 20.8 [20.2]d
(Digital repository)
TS2 E-5 27.0 [27.8]d
(Digital repository,TS4e)

aRelative solvated free energy, in kcal mol-1. bAn OAI-PMH compliant institutional data repository, providing access to full information about each system, including a checkpoint and logfile file for Gaussian, coordinates in CML form, and METS-based metadata. cDigital repository information for TS3. dRelative total B3LYP/6-31G(d) energies in mol-1 [free energy corrected values]. eDigital repository information for TS4.